[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone

C18H22F2O4S — CID 140979544

IUPAC[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone
SMILESCc1c(C(=O)C2CC(C)C3CC3C2)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C18H22F2O4S/c1-9-6-12(7-11-8-14(9)11)16(21)13-4-5-15(25(3,22)23)17(10(13)2)24-18(19)20/h4-5,9,11-12,14,18H,6-8H2,1-3H3
InChIKeyLVXSGKVIYCRIEB-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.86
Rot. Bonds5

About [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone

[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone (PubChem CID 140979544) has the molecular formula C18H22F2O4S and a molecular weight of 372.43 g/mol. Its IUPAC name is [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone
PubChem CID140979544
Molecular FormulaC18H22F2O4S
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Name[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone
SMILESCc1c(C(=O)C2CC(C)C3CC3C2)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C18H22F2O4S/c1-9-6-12(7-11-8-14(9)11)16(21)13-4-5-15(25(3,22)23)17(10(13)2)24-18(19)20/h4-5,9,11-12,14,18H,6-8H2,1-3H3
InChIKeyLVXSGKVIYCRIEB-UHFFFAOYSA-N
XLogP3.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone?
The IUPAC name of [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone (CID 140979544) is [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone.
What is the SMILES notation for [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone?
The canonical SMILES for [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone is Cc1c(C(=O)C2CC(C)C3CC3C2)ccc(S(C)(=O)=O)c1OC(F)F.
What is the InChIKey of [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone?
The InChIKey is LVXSGKVIYCRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O4S/c1-9-6-12(7-11-8-14(9)11)16(21)13-4-5-15(25(3,22)23)17(10(13)2)24-18(19)20/h4-5,9,11-12,14,18H,6-8H2,1-3H3.
What are the key properties of [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone?
[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone has a molecular weight of 372.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone is sourced from PubChem (CID 140979544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).